Table 5.
Comparision between experimental and calculated chemical shifts (ppm) of 2d.
| Nuclei | Experimental | B3LYP/6-311G | Diff |
|---|---|---|---|
| C-1 | 149,70 | 160,77 | −11,07 |
| C-2 | 152,75 | 158,19 | −5,44 |
| C-3 | 164,30 | 178,19 | −13,89 |
| C-4 | 136,20 | 144,91 | −8,71 |
| C-5 | 128,46 | 138,02 | −9,56 |
| C-6 | 129,10 | 130,60 | −1,50 |
| C-7 | 146,85 | 159,37 | −12,52 |
| C-8 | 129,10 | 130,27 | −1,17 |
| C-9 | 128,46 | 133,30 | −4,87 |
| C-10 | 30,40 | 36,57 | −6,17 |
| C-11 | 135,90 | 137,45 | −1,55 |
| C-12 | 128,84 | 136,15 | −7,31 |
| C-13 | 123,64 | 135,25 | −11,61 |
| C-14 | 131,60 | 145,33 | −13,73 |
| C-15 | 123,64 | 135,47 | −11,83 |
| C-16 | 128,84 | 137,99 | −9,15 |
| C-17 | 20,39 | 23,36 | −2,97 |
| H-17 | 11,94 | 6,86 | 5,08 |
| H-18 | 11,74 | 7,06 | 4,68 |
| H-19 | 8,14 | 8,23 | −0,09 |
| H-20 | 7,41 | 8,52 | −1,11 |
| H-21 | 8,41 | 8,54 | −0,13 |
| H-22 | 8,14 | 7,96 | 0,18 |
| H-23 | 3,80 | 4,23 | −0,43 |
| H-24 | 3,80 | 3,55 | 0,25 |
| H-25 | 7,13 | 7,01 | 0,12 |
| H-26 | 7,13 | 7,05 | 0,08 |
| H-27 | 7,13 | 7,30 | −0,17 |
| H-28 | 7,13 | 7,42 | −0,29 |
| H-29 | 2,27 | 2,02 | 0,25 |
| H-30 | 2,27 | 2,73 | −0,46 |
| H-31 | 2,27 | 2,42 | −0,15 |